PubChemLite - Chembl401272 (C26H26N4O2S)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C26H26N4O2S/c31-24(28-13-12-27-16-17-8-9-18-4-1-2-5-20(18)14-17)21-10-11-22-23(15-21)33-26(29-22)30-25(32)19-6-3-7-19/h1-2,4-5,8-11,14-15,19,27H,3,6-7,12-13,16H2,(H,28,31)(H,29,30,32)

InChIKey

HEWUCUOUQISOGV-UHFFFAOYSA-N

Compound name

2-(cyclobutanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	459.18492	204.8
[M+Na]+	481.16686	206.6
[M-H]-	457.17036	213.0
[M+NH4]+	476.21146	208.1
[M+K]+	497.14080	204.0
[M+H-H2O]+	441.17490	188.2
[M+HCOO]-	503.17584	219.8
[M+CH3COO]-	517.19149	211.2
[M+Na-2H]-	479.15231	206.4
[M]+	458.17709	215.0
[M]-	458.17819	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.18492

204.8

[M+Na]+

481.16686

206.6

[M-H]-

457.17036

213.0

[M+NH4]+

476.21146

208.1

[M+K]+

497.14080

204.0

[M+H-H2O]+

441.17490

188.2

[M+HCOO]-

503.17584

219.8

[M+CH3COO]-

517.19149

211.2

[M+Na-2H]-

479.15231

206.4

[M]+

458.17709

215.0

[M]-

458.17819

215.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl401272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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